Molecule card · MolClass #20069
1595
1595: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- MolClass ID
- 20069
- InChIKey
- DMBCCNDGMOUHHB-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(cc(c1)OS(=O)(=O)c2ccccc2Cl)OCc3cccc(c3)C(=N)N
- Standard InChI
- InChI=1S/C21H19ClN2O4S/c1-14-9-17(27-13-15-5-4-6-16(11-15)21(23)24)12-18(10-14)28-29(25,26)20-8-3-2-7-19(20)22/h2-12H,13H2,1H3,(H3,23,24)
- Stored Murcko scaffold
- O(Sc1ccccc1)c2cccc(OCc3ccccc3)c2
Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.
Molecules with the same Murcko scaffold
Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.
- 4261#22613
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 110.85 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 430.906 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.444
- CDK 2.12 · 2026-08-19
Saved model predictions
Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.
No saved predictions yet. Explore classification models to choose a prediction.
Source datasets
Dataset registrations and identifiers stored in MolClass.
Thrombin Molecule Binding
Dataset #14 · 1595